Dear all PW users,<br>I m facing convergence problem with my LiInTe2 system. I have reduced the scf threshold, mixing from 0.7 to 0.8, ecut from 110Ry to 150Ry<br>But i could not find my convergence after 100 iterations it was stop with message, convergence not achieved as my system it should not take much iteration might be i am wrong. Also i was using Gamma point for fast convergence with CG diagonalization mehod<br>
Please look my input file.... <br clear="all">&control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> pseudo_dir = ' ',<br> outdir=' '<br> prefix = 'lit' ,<br>
tprnfor = .true. ,<br> /<br>&SYSTEM<br> ibrav = 4,<br> celldm(1) = 12.13,<br> celldm(3) = 2.0,<br> nat = 4,<br> ntyp = 3,<br>
ecutwfc = 150,<br> ecutrho = 550 ,<br> /<br> &ELECTRONS<br> conv_thr = 1.0d-9 ,<br> mixing_beta = 0.8 ,<br> mixing_ndim = 16,<br> diagonalization = 'cg',<br>
/<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> <br> /<br> &CELL<br> cell_dynamics = 'bfgs' ,<br> press = 0 ,<br> wmass = 40 ,<br>
cell_factor = 2.0D0,<br> /<br>ATOMIC_SPECIES<br> Li 6.94100 Li.pz-n-vbc.UPF <br> In 114.82000 In.pz-bhs.UPF <br> Te 127.60000 Te.pz-bhs.UPF <br> <br>ATOMIC_POSITIONS crystal <br> Li 0.000000000 0.000000000 0.000000000 <br>
In 0.50000000 0.50000000 0.50000000 <br> Te 0.500000000 0.000000000 0.75 <br> Te 1.0000000 0.50000000 0.25 <br>K_POINTS gamma <br><br>Any valuable comment will be highly appreciated.<br>
<br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>GLA University, Mathura.<br>INDIA.<br><br>